GENERAL INFO

Title: 000138347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -460.396372442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0145 0.0002 -2.6832 2.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9470 -53.8226 -71.1213 -0.0001 0.1303 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -460.396372413 Eh
Zero-point correction 0.146385 Eh
Thermal correction to Energy 0.154437 Eh
Thermal correction to Enthalpy 0.155381 Eh
Thermal correction to Gibbs Free Energy 0.113924 Eh
Sum of electronic and zero-point Energies -460.249988 Eh
Sum of electronic and thermal Energies -460.241936 Eh
Sum of electronic and thermal Enthalpies -460.240992 Eh
Sum of electronic and thermal Free Energies -460.282448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0000 -2.6832 2.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9461 -53.8226 -71.2219 0.0000 -0.0049 0.0000

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